| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 11:42:04 UTC |
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| Update date | 2018-05-04 14:28:04 UTC |
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| FoodComEx ID | PC001152 |
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| FoodDB Record | FDB021966 |
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| Chemical Information |
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| Name | 2-Hydroxyestrone |
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| Description | Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol. [HMDB] |
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| CAS Number | 362-06-1 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-Hydroxyestrone | hmdb | | 2-OHE1 | hmdb | | 2,3-Dihydroxyestra-1,3,5(10)-trien-17-one | hmdb | | Catecholestrone | hmdb |
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| Chemical Formula | C18H22O3 |
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| IUPAC name | (1S,10R,11S,15S)-4,5-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one |
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| InChI Identifier | InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 |
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| InChI Key | SWINWPBPEKHUOD-JPVZDGGYSA-N |
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| Isomeric SMILES | [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 |
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| Average Molecular Weight | 286.3655 |
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| Monoisotopic Molecular Weight | 286.15689457 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Estrane steroids |
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| Direct Parent | Estrogens and derivatives |
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| Alternative Parents | |
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| Substituents | - Estrogen-skeleton
- 3-hydroxysteroid
- 2-hydroxysteroid
- Hydroxysteroid
- 17-oxosteroid
- Oxosteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Ketone
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | unknown |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| Toronto Research Chemicals | H941945 |
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